1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 738082
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2CCCC2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)CN1CCCC1
• InChI: InChI=1S/C20H25FN4O/c21-17-5-3-4-16(12-17)18-13-22-23-20(18)15-6-10-25(11-7-15)19(26)14-24-8-1-2-9-24/h3-5,12-13,15H,1-2,6-11,14H2,(H,22,23)
• InChIKey: XLAJVJBSRZASKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(pyrrolidin-1-yl)ethanone
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(pyrrolidin-1-ylacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 13.982628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6010237
• LogD (pH = 7.4): 1.1685735
• Log P: 1.9217076
• 摩尔折射率: 101.0094 cm^3
• 极化性: 39.266697 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.39
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4